3-iodo-4,5-dihydro-1H-1,3-diazepin-2-one

C5H7IN2O — CID 89205433

IUPAC3-iodo-4,5-dihydro-1H-1,3-diazepin-2-one
SMILESO=C1NC=CCCN1I
InChIInChI=1S/C5H7IN2O/c6-8-4-2-1-3-7-5(8)9/h1,3H,2,4H2,(H,7,9)
InChIKeyIUCILYUHQPQDID-UHFFFAOYSA-N
MW238.03 g/mol
LogP1.27
Rot. Bonds

About 3-iodo-4,5-dihydro-1H-1,3-diazepin-2-one

3-iodo-4,5-dihydro-1H-1,3-diazepin-2-one (PubChem CID 89205433) has the molecular formula C5H7IN2O and a molecular weight of 238.03 g/mol. Its IUPAC name is 3-iodo-4,5-dihydro-1H-1,3-diazepin-2-one.

Molecular Properties

Compound Name3-iodo-4,5-dihydro-1H-1,3-diazepin-2-one
PubChem CID89205433
Molecular FormulaC5H7IN2O
Molecular Weight238.03 g/mol
Exact Mass237.96
IUPAC Name3-iodo-4,5-dihydro-1H-1,3-diazepin-2-one
SMILESO=C1NC=CCCN1I
InChIInChI=1S/C5H7IN2O/c6-8-4-2-1-3-7-5(8)9/h1,3H,2,4H2,(H,7,9)
InChIKeyIUCILYUHQPQDID-UHFFFAOYSA-N
XLogP1.27
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.03
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-iodo-4,5-dihydro-1H-1,3-diazepin-2-one?
The IUPAC name of 3-iodo-4,5-dihydro-1H-1,3-diazepin-2-one (CID 89205433) is 3-iodo-4,5-dihydro-1H-1,3-diazepin-2-one.
What is the SMILES notation for 3-iodo-4,5-dihydro-1H-1,3-diazepin-2-one?
The canonical SMILES for 3-iodo-4,5-dihydro-1H-1,3-diazepin-2-one is O=C1NC=CCCN1I.
What is the InChIKey of 3-iodo-4,5-dihydro-1H-1,3-diazepin-2-one?
The InChIKey is IUCILYUHQPQDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7IN2O/c6-8-4-2-1-3-7-5(8)9/h1,3H,2,4H2,(H,7,9).
What are the key properties of 3-iodo-4,5-dihydro-1H-1,3-diazepin-2-one?
3-iodo-4,5-dihydro-1H-1,3-diazepin-2-one has a molecular weight of 238.03 g/mol, XLogP of 1.27, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-4,5-dihydro-1H-1,3-diazepin-2-one is sourced from PubChem (CID 89205433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).